2,2,2-trichloroethyl disulfanylformate

C3H3Cl3O2S2 — CID 123237581

IUPAC2,2,2-trichloroethyl disulfanylformate
SMILESO=C(OCC(Cl)(Cl)Cl)SS
InChIInChI=1S/C3H3Cl3O2S2/c4-3(5,6)1-8-2(7)10-9/h9H,1H2
InChIKeyOABVHGHWHVBLRK-UHFFFAOYSA-N
MW241.55 g/mol
LogP3.07
Rot. Bonds1

About 2,2,2-trichloroethyl disulfanylformate

2,2,2-trichloroethyl disulfanylformate (PubChem CID 123237581) has the molecular formula C3H3Cl3O2S2 and a molecular weight of 241.55 g/mol. Its IUPAC name is 2,2,2-trichloroethyl disulfanylformate.

Molecular Properties

Compound Name2,2,2-trichloroethyl disulfanylformate
PubChem CID123237581
Molecular FormulaC3H3Cl3O2S2
Molecular Weight241.55 g/mol
Exact Mass239.86
IUPAC Name2,2,2-trichloroethyl disulfanylformate
SMILESO=C(OCC(Cl)(Cl)Cl)SS
InChIInChI=1S/C3H3Cl3O2S2/c4-3(5,6)1-8-2(7)10-9/h9H,1H2
InChIKeyOABVHGHWHVBLRK-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl disulfanylformate?
The IUPAC name of 2,2,2-trichloroethyl disulfanylformate (CID 123237581) is 2,2,2-trichloroethyl disulfanylformate.
What is the SMILES notation for 2,2,2-trichloroethyl disulfanylformate?
The canonical SMILES for 2,2,2-trichloroethyl disulfanylformate is O=C(OCC(Cl)(Cl)Cl)SS.
What is the InChIKey of 2,2,2-trichloroethyl disulfanylformate?
The InChIKey is OABVHGHWHVBLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O2S2/c4-3(5,6)1-8-2(7)10-9/h9H,1H2.
What are the key properties of 2,2,2-trichloroethyl disulfanylformate?
2,2,2-trichloroethyl disulfanylformate has a molecular weight of 241.55 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl disulfanylformate is sourced from PubChem (CID 123237581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).